CID 23303881

1,3-diethyl 2-[[4-(2-propyn-1-yloxy)phenyl]methylene]propanedioate

Structural Information

Molecular Formula
C17H18O5
SMILES
CCOC(=O)C(=CC1=CC=C(C=C1)OCC#C)C(=O)OCC
InChI
InChI=1S/C17H18O5/c1-4-11-22-14-9-7-13(8-10-14)12-15(16(18)20-5-2)17(19)21-6-3/h1,7-10,12H,5-6,11H2,2-3H3
InChIKey
WPCVRNXUPRQKIY-UHFFFAOYSA-N
Compound name
diethyl 2-[(4-prop-2-ynoxyphenyl)methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

302.11542 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12270 170.4
[M+Na]+ 325.10464 178.1
[M-H]- 301.10814 171.8
[M+NH4]+ 320.14924 183.4
[M+K]+ 341.07858 174.7
[M+H-H2O]+ 285.11268 157.4
[M+HCOO]- 347.11362 185.6
[M+CH3COO]- 361.12927 208.8
[M+Na-2H]- 323.09009 169.5
[M]+ 302.11487 169.8
[M]- 302.11597 169.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe